3-(2,2-difluoroethoxy)-1H-azepine

C8H9F2NO — CID 150097852

IUPAC3-(2,2-difluoroethoxy)-1H-azepine
SMILESFC(F)COC1=CNC=CC=C1
InChIInChI=1S/C8H9F2NO/c9-8(10)6-12-7-3-1-2-4-11-5-7/h1-5,8,11H,6H2
InChIKeyDUPPCYRGQVXDGE-UHFFFAOYSA-N
MW173.16 g/mol
LogP1.78
Rot. Bonds3

About 3-(2,2-difluoroethoxy)-1H-azepine

3-(2,2-difluoroethoxy)-1H-azepine (PubChem CID 150097852) has the molecular formula C8H9F2NO and a molecular weight of 173.16 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1H-azepine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1H-azepine
PubChem CID150097852
Molecular FormulaC8H9F2NO
Molecular Weight173.16 g/mol
Exact Mass173.07
IUPAC Name3-(2,2-difluoroethoxy)-1H-azepine
SMILESFC(F)COC1=CNC=CC=C1
InChIInChI=1S/C8H9F2NO/c9-8(10)6-12-7-3-1-2-4-11-5-7/h1-5,8,11H,6H2
InChIKeyDUPPCYRGQVXDGE-UHFFFAOYSA-N
XLogP1.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(difluoromethoxy)-1H-azepine
CID 150962641
4-(2,2,2-trifluoroethoxy)-1H-azepine
CID 152271778
3-propan-2-yloxy-1H-azepine
CID 152477795

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1H-azepine?
The IUPAC name of 3-(2,2-difluoroethoxy)-1H-azepine (CID 150097852) is 3-(2,2-difluoroethoxy)-1H-azepine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1H-azepine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1H-azepine is FC(F)COC1=CNC=CC=C1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1H-azepine?
The InChIKey is DUPPCYRGQVXDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO/c9-8(10)6-12-7-3-1-2-4-11-5-7/h1-5,8,11H,6H2.
What are the key properties of 3-(2,2-difluoroethoxy)-1H-azepine?
3-(2,2-difluoroethoxy)-1H-azepine has a molecular weight of 173.16 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1H-azepine is sourced from PubChem (CID 150097852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).